Loading
PDBj
メニューPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

TF2

概要
表記:(N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE
組成式:C19 H21 F3 N2 O4 S
電荷:0
化学式量:430.441 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits1.5.0(2R)-N-[4-(ethyl-phenyl-sulfamoyl)-2-methyl-phenyl]-3,3,3-trifluoro-2-hydroxy-2-methyl-propanamide

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs10.04O=S(=O)(N(c1ccccc1)CC)c2ccc(NC(=O)C(O)(C)C(F)(F)F)c(c2)C
SMILES_CANONICALCACTVS3.341CCN(c1ccccc1)[S](=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(C)c2
SMILESCACTVS3.341CCN(c1ccccc1)[S](=O)(=O)c2ccc(NC(=O)[C](C)(O)C(F)(F)F)c(C)c2
SMILES_CANONICALOpenEye OEToolkits1.5.0CC[N@@](c1ccccc1)S(=O)(=O)c2ccc(c(c2)C)NC(=O)[C@](C)(C(F)(F)F)O
SMILESOpenEye OEToolkits1.5.0CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C)NC(=O)C(C)(C(F)(F)F)O
InChIInChI1.03InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1
InChIKeyInChI1.03SHEIQJGQDUYUBE-GOSISDBHSA-N

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon